(7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C27H31N5O2 — CID 41003529

About (7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41003529) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 41003529
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: (7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: C[C@@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(CCCc4ccccc4)c(=O)n3C)n2C1
• InChI: InChI=1S/C27H31N5O2/c1-20-18-30(17-15-22-12-7-4-8-13-22)26-28-24-23(32(26)19-20)25(33)31(27(34)29(24)2)16-9-14-21-10-5-3-6-11-21/h3-8,10-13,20H,9,14-19H2,1-2H3/t20-/m1/s1
• InChIKey: ULXROULTMJFKNA-HXUWFJFHSA-N
• XLogP: 3.23
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of (7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41003529) is (7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for (7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for (7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C[C@@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(CCCc4ccccc4)c(=O)n3C)n2C1.

What is the InChIKey of (7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is ULXROULTMJFKNA-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-20-18-30(17-15-22-12-7-4-8-13-22)26-28-24-23(32(26)19-20)25(33)31(27(34)29(24)2)16-9-14-21-10-5-3-6-11-21/h3-8,10-13,20H,9,14-19H2,1-2H3/t20-/m1/s1.

What are the key properties of (7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

(7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 457.58 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41003529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).